2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate

C27H24F12O5 — CID 175498261

IUPAC2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C11H8F12O2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h3-12H,1-2H3;5H,1,3H2,2H3
InChIKeyIKYADCCPMBXGEB-UHFFFAOYSA-N
MW656.46 g/mol
LogP7.91
Rot. Bonds12

About 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate

2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate (PubChem CID 175498261) has the molecular formula C27H24F12O5 and a molecular weight of 656.46 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
PubChem CID175498261
Molecular FormulaC27H24F12O5
Molecular Weight656.46 g/mol
Exact Mass656.14
IUPAC Name2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.C11H8F12O2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h3-12H,1-2H3;5H,1,3H2,2H3
InChIKeyIKYADCCPMBXGEB-UHFFFAOYSA-N
XLogP7.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.46
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
CID 129036125
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
CID 161190885
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate
CID 142711382
2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one
CID 160502064

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate (CID 175498261) is 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The InChIKey is IKYADCCPMBXGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C11H8F12O2/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h3-12H,1-2H3;5H,1,3H2,2H3.
What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate has a molecular weight of 656.46 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 175498261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).